Compound information
- Natural Products
- ZC1083343
- Molecular Formula
- C11H14O2S
- Molecular Weight
- 210.071450688 g/mol
- Structure
-
- IUPAC Name
- 4-(2-methoxyphenyl)sulfanylbutan-2-one
- InChI
- InChI=1S/C11H14O2S/c1-9(12)7-8-14-11-6-4-3-5-10(11)13-2/h3-6H,7-8H2,1-2H3
- InChI Key
- PYMCIFQTJFXNNQ-UHFFFAOYSA-N
- SMILES
- COc1ccccc1SCCC(C)=O
- Source
- ZINC000041030992
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 1.893 |
| LogS | -2.116 | LogD | 2.153 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.547 | Pgp substrate | 0.02 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.694 | Caco-2 | -4.364 |
| MDCK | -4.422 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.976 | PPB | 75.32 |
| VD | 1.613 | Fu | 1.264 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.39 |
| CYP2A6 substrate | 0.601 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.773 | CYP2C19 substrate | 0.777 |
| CYP2C8 substrate | 0.691 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.975 | CYP2D6 inhibitor | 0.038 |
| CYP2D6 substrate | 0.572 | CYP2E1 substrate | 0.451 |
| CYP3A4 inhibitor | 0.029 | CYP3A4 substrate | 0.307 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.851 | CL | 9.462 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.086 |
| FDAMDD | 0.082 | Skin Sensitization | 0.682 |
| Carcinogenicity | 0.909 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.891 | Respiratory Toxicity | 0.337 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.659 | IGC50 | 2.668 |
| LC50FM | 3.953 | LC50DM | 3.908 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.118 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.082 | NR-Aromatase | 0.039 |
| NR-ER | 0.332 | NR-ER-LBD | 0.262 |
| NR-PPAR-gamma | 0.249 | SR-ARE | 0.046 |
| SR-ATAD5 | 0.497 | SR-HSE | 0.093 |
| SR-MMP | 0.023 | SR-p53 | 0.292 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.